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<p>Ab initio calculations were used to explore the electronic, magnetic and elastic properties of ZrTM(TM = V, Cr, Mn)TiSi Heusler alloys. A detailed discussion is presented regarding the half-metallic and magnetic properties at their equilib.rium lattice constants. The results showed that for all compounds ZrTM(TM = V, Cr, Mn)TiSi, the type Y1 is energetically more stable at the equilibrium volume. These compounds’ band structures and density of states were examined, and the reason behind half-metallicity was explored. ZrVTiSi and ZrCrTiSi have a total magnetic moment of <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4284_Article_IEq1.gif" Format="GIF" Height="12" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\({{\mu }_{{\text{B}}}}\)</EquationSource> <!--JETPLet2560739Besahraoui-m1--> </InlineEquation> and 0 per formula unit respectively, and it obeys the Slater–Pauling rule: <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4284_Article_IEq2.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="101" /> </InlineMediaObject> <EquationSource Format="TEX">\({{\mu }_{T}} = 18 - {{Z}_{T}}\)</EquationSource> <!--JETPLet2560739Besahraoui-m2--> </InlineEquation> (<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4284_Article_IEq3.gif" Format="GIF" Height="12" Rendition="HTML" Resolution="72" Type="Linedraw" Width="22" /> </InlineMediaObject> <EquationSource Format="TEX">\({{\mu }_{T}}\)</EquationSource> <!--JETPLet2560739Besahraoui-m3--> </InlineEquation> is the total magnetic moment per unit cell and <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4284_Article_IEq4.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="22" /> </InlineMediaObject> <EquationSource Format="TEX">\({{Z}_{T}}\)</EquationSource> <!--JETPLet2560739Besahraoui-m4--> </InlineEquation> is the valence concentration). The computed elastic constants C<sub>11</sub>, C<sub>12</sub>, and C<sub>44</sub> are all positive and follow the Born criteria, which confirmed that these Heusler compounds are mechanically stable.</p>

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Structural, Electronic, Magnetic, and Elastic Properties of Quaternary ZrTM(TM = V, Cr, Mn)TiSi Heusler Alloys: Ab Initio Study

  • 期刊论文

  • 发表日期：

    2025年9月16日

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  • F. Besahraoui,
  • F. Dahmane

摘要

Ab initio calculations were used to explore the electronic, magnetic and elastic properties of ZrTM(TM = V, Cr, Mn)TiSi Heusler alloys. A detailed discussion is presented regarding the half-metallic and magnetic properties at their equilib.rium lattice constants. The results showed that for all compounds ZrTM(TM = V, Cr, Mn)TiSi, the type Y1 is energetically more stable at the equilibrium volume. These compounds’ band structures and density of states were examined, and the reason behind half-metallicity was explored. ZrVTiSi and ZrCrTiSi have a total magnetic moment of \({{\mu }_{{\text{B}}}}\) and 0 per formula unit respectively, and it obeys the Slater–Pauling rule: \({{\mu }_{T}} = 18 - {{Z}_{T}}\) ( \({{\mu }_{T}}\) is the total magnetic moment per unit cell and \({{Z}_{T}}\) is the valence concentration). The computed elastic constants C11, C12, and C44 are all positive and follow the Born criteria, which confirmed that these Heusler compounds are mechanically stable.